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BioLiP Library

PDB CCD ID: 68D
Number of entries in BioLiP: 3
Chemical formula: C16 H13 N3 O4 S
InChI: InChI=1S/C16H13N3O4S/c1-8-12-14(22)17-7-18-16(12)24-13(8)15(23)19-10-5-3-2-4-9(10)6-11(20)21/h2-5,7H,6H2,1H3,(H,19,23)(H,20,21)(H,17,18,22)
InChIKey: FLKHRDPJVSXBIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3CC(O)=O
OpenEye OEToolkits 2.0.4Cc1c2c(sc1C(=O)Nc3ccccc3CC(=O)O)N=CNC2=O
ACDLabs 12.01c21sc(c(C)c1C(NC=N2)=O)C(Nc3ccccc3CC(O)=O)=O
Name:{2-[(5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carbonyl)amino]phenyl}acetic acid
ChEMBL: CHEMBL3794532
ZINC: ZINC000391899091
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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